Molecule card · MolClass #52163
4247666
4247666: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4247666Mitochondrial Fusion · compound_name
- MolClass ID
- 52163
- InChIKey
- VTRDOUXFVDTUID-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)N(c2ccccc2)c3nc(nc(n3)n4ccnc4)N5CCCC5
- Standard InChI
- InChI=1S/C22H21N7/c1-3-9-18(10-4-1)29(19-11-5-2-6-12-19)22-25-20(27-14-7-8-15-27)24-21(26-22)28-16-13-23-17-28/h1-6,9-13,16-17H,7-8,14-15H2
- Stored Murcko scaffold
- n1ccn(c1)-c2nc(nc(n2)N3CCCC3)N(c4ccccc4)c5ccccc5
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.069
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4247666